Information card for entry 4132748

Structure parameters

• Formula: C25 H30 I N O3
• Calculated formula: C25 H30 I N O3
• SMILES: Ic1ccc(C(=O)N(CC(=C)C(=O)OC(C)(C)C)c2ccccc2C(C)(C)C)cc1
• Title of publication: Atroposelective Catalytic Asymmetric Allylic Alkylation Reaction for Axially Chiral Anilides with Achiral Morita-Baylis-Hillman Carbonates.
• Authors of publication: Li, Shou-Lei; Yang, Chen; Wu, Quan; Zheng, Han-Liang; Li, Xin; Cheng, Jin-Pei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12836 - 12843
• a: 8.8222 ± 0.0002 Å
• b: 22.4497 ± 0.0005 Å
• c: 12.2995 ± 0.0003 Å
• α: 90°
• β: 90.664 ± 0.002°
• γ: 90°
• Cell volume: 2435.82 ± 0.1 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No